4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid

C23H26O4 — CID 164986758

IUPAC4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid
SMILESCCC1(c2ccc(C(C)(C)OC(=O)c3ccc(C(=O)O)cc3)cc2)CCC1
InChIInChI=1S/C23H26O4/c1-4-23(14-5-15-23)19-12-10-18(11-13-19)22(2,3)27-21(26)17-8-6-16(7-9-17)20(24)25/h6-13H,4-5,14-15H2,1-3H3,(H,24,25)
InChIKeyGGTNKWLQTNAVCG-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.31
Rot. Bonds6

About 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid

4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid (PubChem CID 164986758) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid
PubChem CID164986758
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid
SMILESCCC1(c2ccc(C(C)(C)OC(=O)c3ccc(C(=O)O)cc3)cc2)CCC1
InChIInChI=1S/C23H26O4/c1-4-23(14-5-15-23)19-12-10-18(11-13-19)22(2,3)27-21(26)17-8-6-16(7-9-17)20(24)25/h6-13H,4-5,14-15H2,1-3H3,(H,24,25)
InChIKeyGGTNKWLQTNAVCG-UHFFFAOYSA-N
XLogP5.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
CID 164643853
2-[1-[4-(2-methoxypropan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117373943
4-[1-(methylaminomethyl)cyclopropyl]benzoic acid
CID 116989151
4-(2-methoxypropan-2-yl)benzoic acid
CID 18174432
2-phenylpropan-2-yl 4-benzamidobenzoate
CID 58709253
4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
CID 175119193
2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 20607537
2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
CID 170068358
4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid
CID 84725778
4-[2-(trioxidanyl)propan-2-yl]benzoic acid
CID 88596383
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid?
The IUPAC name of 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid (CID 164986758) is 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid?
The canonical SMILES for 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid is CCC1(c2ccc(C(C)(C)OC(=O)c3ccc(C(=O)O)cc3)cc2)CCC1.
What is the InChIKey of 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid?
The InChIKey is GGTNKWLQTNAVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-4-23(14-5-15-23)19-12-10-18(11-13-19)22(2,3)27-21(26)17-8-6-16(7-9-17)20(24)25/h6-13H,4-5,14-15H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid?
4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-ethylcyclobutyl)phenyl]propan-2-yloxycarbonyl]benzoic acid is sourced from PubChem (CID 164986758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).